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fun-pz81.c File Reference
#include <math.h>
#include <stddef.h>
#include "functionals.h"

Macros

#define __CVERSION__
 

Functions

static int pz81_read (const char *conf_line)
 
static real pz81_energy (const FunDensProp *dp)
 
static void pz81_first (FunFirstFuncDrv *ds, real factor, const FunDensProp *dp)
 
static void pz81_second (FunSecondFuncDrv *ds, real factor, const FunDensProp *dp)
 
static void pz81_third (FunThirdFuncDrv *ds, real factor, const FunDensProp *dp)
 
static real pz81a_energy (const FunDensProp *dp)
 
static void pz81a_first (FunFirstFuncDrv *ds, real factor, const FunDensProp *dp)
 
static void pz81a_second (FunSecondFuncDrv *ds, real factor, const FunDensProp *dp)
 
static void pz81a_third (FunThirdFuncDrv *ds, real factor, const FunDensProp *dp)
 
static real pz81b_energy (const FunDensProp *dp)
 
static void pz81b_first (FunFirstFuncDrv *ds, real factor, const FunDensProp *dp)
 
static void pz81b_second (FunSecondFuncDrv *ds, real factor, const FunDensProp *dp)
 
static void pz81b_third (FunThirdFuncDrv *ds, real factor, const FunDensProp *dp)
 

Variables

Functional PZ81Functional
 
static const real Au = 0.0311
 
static const real Bu = -0.048
 
static const real Ap = 0.01555
 
static const real Bp = -0.0269
 
static const real gu = -0.1423
 
static const real b1u = 1.0529
 
static const real b2u = 0.3334
 
static const real Cu = 0.0020
 
static const real Du = -0.0116
 
static const real gp = -0.0843
 
static const real b1p = 1.3981
 
static const real b2p = 0.2611
 
static const real Cp = 0.0007
 
static const real Dp = -0.0048
 

Detailed Description

Partially automatically generated PZ81 functional. Reference: J.P. Perdew and A. Zunger, Phys. Rev. B, 23, 5048 (1981). Implemented and tested by: Pawel Salek.

Macro Definition Documentation

◆ __CVERSION__

#define __CVERSION__

Function Documentation

◆ pz81_energy()

static real pz81_energy ( const FunDensProp dp)
static

◆ pz81_first()

static void pz81_first ( FunFirstFuncDrv ds,
real  factor,
const FunDensProp dp 
)
static

◆ pz81_read()

static int pz81_read ( const char *  conf_line)
static

References fun_set_hf_weight.

◆ pz81_second()

static void pz81_second ( FunSecondFuncDrv ds,
real  factor,
const FunDensProp dp 
)
static

◆ pz81_third()

static void pz81_third ( FunThirdFuncDrv ds,
real  factor,
const FunDensProp dp 
)
static

◆ pz81a_energy()

static real pz81a_energy ( const FunDensProp dp)
static

References b1p, b1u, b2p, b2u, gp, gu, POW, FunDensProp_::rhoa, and FunDensProp_::rhob.

Referenced by pz81_energy().

◆ pz81a_first()

static void pz81a_first ( FunFirstFuncDrv ds,
real  factor,
const FunDensProp dp 
)
static

◆ pz81a_second()

◆ pz81a_third()

◆ pz81b_energy()

static real pz81b_energy ( const FunDensProp dp)
static

References Ap, Au, Bp, Bu, Cp, Cu, Dp, Du, LOG, POW, FunDensProp_::rhoa, and FunDensProp_::rhob.

Referenced by pz81_energy().

◆ pz81b_first()

static void pz81b_first ( FunFirstFuncDrv ds,
real  factor,
const FunDensProp dp 
)
static

◆ pz81b_second()

◆ pz81b_third()

Variable Documentation

◆ Ap

const real Ap = 0.01555
static

◆ Au

const real Au = 0.0311
static

◆ b1p

const real b1p = 1.3981
static

◆ b1u

const real b1u = 1.0529
static

◆ b2p

const real b2p = 0.2611
static

◆ b2u

const real b2u = 0.3334
static

◆ Bp

const real Bp = -0.0269
static

◆ Bu

const real Bu = -0.048
static

◆ Cp

const real Cp = 0.0007
static

◆ Cu

const real Cu = 0.0020
static

◆ Dp

const real Dp = -0.0048
static

◆ Du

const real Du = -0.0116
static

◆ gp

const real gp = -0.0843
static

◆ gu

◆ PZ81Functional

Functional PZ81Functional
Initial value:

Referenced by bp86_read().

pz81_read
static int pz81_read(const char *conf_line)
Definition: fun-pz81.c:75
pz81_second
static void pz81_second(FunSecondFuncDrv *ds, real factor, const FunDensProp *dp)
Definition: fun-pz81.c:624
fun_false
int fun_false(void)
Definition: functionals.c:154
pz81_energy
static real pz81_energy(const FunDensProp *dp)
Definition: fun-pz81.c:604
pz81_first
static void pz81_first(FunFirstFuncDrv *ds, real factor, const FunDensProp *dp)
Definition: fun-pz81.c:614
pz81_third
static void pz81_third(FunThirdFuncDrv *ds, real factor, const FunDensProp *dp)
Definition: fun-pz81.c:634